3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 726930
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C18H22N4O3/c1-12-7-16-17(25-6-5-24-16)8-15(12)20-18(23)22(14-3-4-14)11-13-9-19-21(2)10-13/h7-10,14H,3-6,11H2,1-2H3,(H,20,23)
• InChIKey: MZUYVGHTEXDWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-cyclopropyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.652625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9691341
• LogD (pH = 7.4): 1.9692131
• Log P: 1.9692144
• 摩尔折射率: 106.1169 cm^3
• 极化性: 35.40241 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4